Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -229.761286 |
Energy at 298.15K | -229.773689 |
HF Energy | -229.761286 |
Nuclear repulsion energy | 194.328291 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A | 3503 | 3453 | 0.51 | |||
2 | A | 3490 | 3440 | 0.87 | |||
3 | A | 3413 | 3364 | 7.92 | |||
4 | A | 3411 | 3363 | 2.05 | |||
5 | A | 3053 | 3010 | 42.22 | |||
6 | A | 3039 | 2995 | 43.35 | |||
7 | A | 3018 | 2975 | 33.07 | |||
8 | A | 2974 | 2932 | 53.93 | |||
9 | A | 2967 | 2925 | 27.93 | |||
10 | A | 2834 | 2793 | 100.58 | |||
11 | A | 1635 | 1612 | 2.89 | |||
12 | A | 1625 | 1602 | 54.19 | |||
13 | A | 1476 | 1455 | 3.39 | |||
14 | A | 1464 | 1443 | 5.25 | |||
15 | A | 1447 | 1426 | 0.62 | |||
16 | A | 1381 | 1361 | 4.97 | |||
17 | A | 1377 | 1357 | 7.95 | |||
18 | A | 1370 | 1351 | 1.37 | |||
19 | A | 1344 | 1325 | 12.75 | |||
20 | A | 1316 | 1297 | 9.14 | |||
21 | A | 1246 | 1228 | 1.34 | |||
22 | A | 1184 | 1167 | 3.21 | |||
23 | A | 1135 | 1119 | 2.97 | |||
24 | A | 1074 | 1059 | 10.51 | |||
25 | A | 1034 | 1019 | 9.96 | |||
26 | A | 998 | 984 | 1.10 | |||
27 | A | 934 | 921 | 14.41 | |||
28 | A | 892 | 879 | 73.53 | |||
29 | A | 869 | 857 | 88.78 | |||
30 | A | 820 | 808 | 103.72 | |||
31 | A | 776 | 765 | 58.26 | |||
32 | A | 484 | 477 | 1.45 | |||
33 | A | 463 | 457 | 21.09 | |||
34 | A | 363 | 357 | 3.39 | |||
35 | A | 358 | 353 | 45.13 | |||
36 | A | 255 | 252 | 5.04 | |||
37 | A | 236 | 233 | 37.28 | |||
38 | A | 217 | 214 | 18.49 | |||
39 | A | 112 | 111 | 5.47 |
A | B | C |
---|---|---|
0.26424 | 0.11563 | 0.08832 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.482 | 1.393 | -0.225 |
H2 | -0.309 | 1.913 | 0.151 |
H3 | 1.313 | 1.887 | 0.098 |
N4 | -2.064 | -0.137 | 0.029 |
H5 | -2.138 | 0.745 | -0.474 |
H6 | -2.180 | 0.074 | 1.020 |
C7 | -0.745 | -0.735 | -0.211 |
H8 | -0.745 | -1.748 | 0.218 |
H9 | -0.620 | -0.840 | -1.298 |
C10 | 1.777 | -0.677 | -0.032 |
H11 | 1.778 | -1.714 | 0.327 |
H12 | 1.901 | -0.682 | -1.122 |
H13 | 2.647 | -0.169 | 0.407 |
C14 | 0.474 | 0.031 | 0.342 |
H15 | 0.386 | 0.035 | 1.450 |
N1 | H2 | H3 | N4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | H12 | H13 | C14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0193 | 1.0191 | 2.9810 | 2.7104 | 3.2214 | 2.4566 | 3.4008 | 2.7117 | 2.4494 | 3.4108 | 2.6687 | 2.7429 | 1.4754 | 2.1581 | H2 | 1.0193 | 1.6236 | 2.7006 | 2.2577 | 2.7632 | 2.7081 | 3.6873 | 3.1268 | 3.3314 | 4.1881 | 3.6389 | 3.6249 | 2.0477 | 2.3866 | H3 | 1.0191 | 1.6236 | 3.9373 | 3.6795 | 4.0421 | 3.3476 | 4.1785 | 3.6226 | 2.6091 | 3.6378 | 2.9041 | 2.4702 | 2.0515 | 2.4730 | N4 | 2.9810 | 2.7006 | 3.9373 | 1.0181 | 1.0196 | 1.4683 | 2.0913 | 2.0831 | 3.8797 | 4.1635 | 4.1646 | 4.7259 | 2.5627 | 2.8374 | H5 | 2.7104 | 2.2577 | 3.6795 | 1.0181 | 1.6384 | 2.0500 | 2.9391 | 2.3444 | 4.1892 | 4.6927 | 4.3324 | 4.9503 | 2.8284 | 3.2522 | H6 | 3.2214 | 2.7632 | 4.0421 | 1.0196 | 1.6384 | 2.0568 | 2.4544 | 2.9394 | 4.1636 | 4.3980 | 4.6710 | 4.8720 | 2.7398 | 2.6024 | C7 | 2.4566 | 2.7081 | 3.3476 | 1.4683 | 2.0500 | 2.0568 | 1.0998 | 1.0987 | 2.5294 | 2.7586 | 2.7991 | 3.4936 | 1.5423 | 2.1521 | H8 | 3.4008 | 3.6873 | 4.1785 | 2.0913 | 2.9391 | 2.4544 | 1.0998 | 1.7710 | 2.7513 | 2.5247 | 3.1517 | 3.7455 | 2.1597 | 2.4444 | H9 | 2.7117 | 3.1268 | 3.6226 | 2.0831 | 2.3444 | 2.9394 | 1.0987 | 1.7710 | 2.7159 | 3.0252 | 2.5322 | 3.7453 | 2.1552 | 3.0542 | C10 | 2.4494 | 3.3314 | 2.6091 | 3.8797 | 4.1892 | 4.1636 | 2.5294 | 2.7513 | 2.7159 | 1.0971 | 1.0973 | 1.0983 | 1.5298 | 2.1544 | H11 | 3.4108 | 4.1881 | 3.6378 | 4.1635 | 4.6927 | 4.3980 | 2.7586 | 2.5247 | 3.0252 | 1.0971 | 1.7838 | 1.7741 | 2.1779 | 2.5015 | H12 | 2.6687 | 3.6389 | 2.9041 | 4.1646 | 4.3324 | 4.6710 | 2.7991 | 3.1517 | 2.5322 | 1.0973 | 1.7838 | 1.7768 | 2.1655 | 3.0705 | H13 | 2.7429 | 3.6249 | 2.4702 | 4.7259 | 4.9503 | 4.8720 | 3.4936 | 3.7455 | 3.7453 | 1.0983 | 1.7741 | 1.7768 | 2.1829 | 2.4984 | C14 | 1.4754 | 2.0477 | 2.0515 | 2.5627 | 2.8284 | 2.7398 | 1.5423 | 2.1597 | 2.1552 | 1.5298 | 2.1779 | 2.1655 | 2.1829 | 1.1113 | H15 | 2.1581 | 2.3866 | 2.4730 | 2.8374 | 3.2522 | 2.6024 | 2.1521 | 2.4444 | 3.0542 | 2.1544 | 2.5015 | 3.0705 | 2.4984 | 1.1113 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C14 | C7 | 109.247 | N1 | C14 | C10 | 109.224 | |
N1 | C14 | H15 | 112.168 | H2 | N1 | H3 | 105.563 | |
H2 | N1 | C14 | 109.333 | H3 | N1 | C14 | 109.618 | |
N4 | C7 | H8 | 108.018 | N4 | C7 | H9 | 107.565 | |
N4 | C7 | C14 | 116.951 | H5 | N4 | H6 | 107.162 | |
H5 | N4 | C7 | 109.938 | H6 | N4 | C7 | 110.443 | |
C7 | C14 | C10 | 110.897 | C7 | C14 | H15 | 107.212 | |
H8 | C7 | H9 | 107.182 | H8 | C7 | C14 | 108.587 | |
H9 | C7 | C14 | 108.145 | C10 | C14 | H15 | 108.087 | |
H11 | C10 | H12 | 108.715 | H11 | C10 | H13 | 107.730 | |
H11 | C10 | C14 | 111.021 | H12 | C10 | H13 | 108.007 | |
H12 | C10 | C14 | 109.914 | H13 | C10 | C14 | 111.353 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.437 | |||
2 | H | 0.166 | |||
3 | H | 0.190 | |||
4 | N | -0.453 | |||
5 | H | 0.190 | |||
6 | H | 0.180 | |||
7 | C | -0.066 | |||
8 | H | 0.107 | |||
9 | H | 0.112 | |||
10 | C | -0.279 | |||
11 | H | 0.104 | |||
12 | H | 0.113 | |||
13 | H | 0.100 | |||
14 | C | -0.111 | |||
15 | H | 0.083 |
x | y | z | Total | |
---|---|---|---|---|
0.879 | 1.087 | 1.630 | 2.148 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.782 | -0.224 | -0.064 |
y | -0.224 | 8.052 | 0.014 |
z | -0.064 | 0.014 | 7.056 |
<r2> | 144.815 |
---|---|
(<r2>)1/2 | 12.034 |